Structure of PDB 2q1l Chain B

Receptor sequence

>2q1lB (length=401) Species: 9606 (Homo sapiens)

AKFLSDAEIIQLVNAKHIPAYKLETLIHERGVSIRRQLLSKKLSEPSSLQ
YLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEG
CLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLE
TSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMI
SKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEA
VIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAI
YIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTN
LLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
H

3D structure

• PDB: 2q1l Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.
• Chain: B
• Resolution: 2.05 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): E559 K691 D767
• Catalytic site (residue number reindexed from 1): E99 K231 D307
• Enzyme Commision number: 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	882	B	R590 S661 V683 S684 D690 K692	R130 S201 V223 S224 D230 K232	PDBbind-CN: -logKd/Ki=7.91,IC50=12.4nM BindingDB: IC50=1.8nM
BS02	882	B	E559 C561 L562 S565 K735 H752 L853 A856 G860	E99 C101 L102 S105 K275 H292 L393 A396 G400	PDBbind-CN: -logKd/Ki=7.91,IC50=12.4nM BindingDB: IC50=1.8nM

Gene Ontology

Molecular Function

• GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0050661 NADP binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0015936 coenzyme A metabolic process

Cellular Component

• GO:0005789 endoplasmic reticulum membrane

External links

• PDB: RCSB:2q1l, PDBe:2q1l, PDBj:2q1l
• PDBsum: 2q1l
• PubMed: 17574412
• UniProt: P04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)